ChemSpider 2D Image | (2E)-N-[5-(4-Chlorophenyl)-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylacrylamide | C26H20ClN5O

(2E)-N-[5-(4-Chlorophenyl)-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylacrylamide

  • Molecular FormulaC26H20ClN5O
  • Average mass453.923 Da
  • Monoisotopic mass453.135651 Da
  • ChemSpider ID21260705

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-N-[5-(4-Chlorophenyl)-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[5-(4-Chlorophényl)-7-phényl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-[5-(4-Chlorophenyl)-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylacrylamide
(2E)-N-[5-(4-Chlorphenyl)-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-[5-(4-chlorophenyl)-4,7-dihydro-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-[5-(4-chlorophenyl)-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
(2E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
(E)-N-[5-(4-chlorophenyl)-7-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
488812-42-6 [RN]
N-[5-(4-Chloro-phenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenyl-acrylamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 131.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.78
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15094.83
    ACD/KOC (pH 5.5): 34098.62
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15099.72
    ACD/KOC (pH 7.4): 34109.66
    Polar Surface Area: 72 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 344.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.67E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01471
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038057 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.039E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -16.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5816
   Biowin2 (Non-Linear Model)     :   0.2554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8443  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5393
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4990
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.23E-010 Pa (1.67E-012 mm Hg)
  Log Koa (Koawin est  ): 21.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+004 
       Octanol/air (Koa) model:  2.43E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6687 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.3287 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.522 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.700000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.16E+007
      Log Koc:  7.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.791 (BCF = 6178)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.47E+014  hours   (3.112E+013 days)
    Half-Life from Model Lake : 8.149E+015  hours   (3.395E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.2e-006        1.17         1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement